Information card for entry 7024238

Structure parameters

• Common name: 1d
• Formula: C53 H51 B Fe N5 O5
• Calculated formula: C53 H51 B Fe N5 O5
• Title of publication: Spin crossover in iron(III) Schiff-base 1-D chain complexes.
• Authors of publication: Ross, Tamsyn M.; Neville, Suzanne M.; Innes, David S.; Turner, David R.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 149 - 159
• a: 13.7092 ± 0.001 Å
• b: 14.5012 ± 0.001 Å
• c: 22.9555 ± 0.0011 Å
• α: 90°
• β: 96.135 ± 0.003°
• γ: 90°
• Cell volume: 4537.4 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No